1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea

C12H19BrN2O2S — CID 87034524

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea
SMILESCC(C)COCCNC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C12H19BrN2O2S/c1-9(2)7-17-4-3-14-12(16)15-6-11-5-10(13)8-18-11/h5,8-9H,3-4,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyGZNNUJWXIMEXOO-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.98
Rot. Bonds7

About 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea

1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea (PubChem CID 87034524) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea
PubChem CID87034524
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea
SMILESCC(C)COCCNC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C12H19BrN2O2S/c1-9(2)7-17-4-3-14-12(16)15-6-11-5-10(13)8-18-11/h5,8-9H,3-4,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyGZNNUJWXIMEXOO-UHFFFAOYSA-N
XLogP2.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 110894395
1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
CID 23548634
1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338145
1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 87034535
4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498514
2-amino-N-[(4-bromothiophen-2-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119731588
1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110894443
2-[(4-bromothiophen-2-yl)methylamino]-N-(2-methoxyethyl)acetamide
CID 60691989
4-bromo-N-[2-(2-methylpropoxy)ethyl]-1H-pyrrole-2-carboxamide
CID 115589400
5-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]benzamide
CID 60533216
2-hydroxyethyl N-[(4-bromothiophen-2-yl)methyl]carbamate
CID 79348647
3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 60762193

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea (CID 87034524) is 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea is CC(C)COCCNC(=O)NCc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea?
The InChIKey is GZNNUJWXIMEXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-9(2)7-17-4-3-14-12(16)15-6-11-5-10(13)8-18-11/h5,8-9H,3-4,6-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea?
1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea has a molecular weight of 335.27 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea is sourced from PubChem (CID 87034524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).